李操然同学在 Journal of Catalysis 期刊发表论文

由李操然同学完成的题目为“Exploring the impact of separation wall characteristics on Pt particle sintering inhibition: A theoretical study”的论文被期刊Journal of Catalysis接收。

本文研究了隔离墙尺寸对TiO2负载的Pt颗粒烧结行为的影响，以提高催化剂的稳定性。通过开发的Pt-TiO2系统的机器学习势函数，研究实现了与第一性原理计算相当的计算精度。利用分子动力学模拟，探讨了隔离墙的高度、宽度和长度对Pt颗粒烧结的影响。结果表明，提高隔离壁的高度和宽度可以通过不同机制有效抑制烧结。增加高度主要作为物理屏障，而增加宽度则通过创造能量“谷”来锚定Pt颗粒，从而间接增加颗粒间距离，减少烧结。此外，研究发现隔离墙高度与Pt颗粒直径的比率在0.36至0.57之间能有效减缓烧结。研究还指出，过高的隔离墙可能会过度吸引Pt颗粒，改变其形状，而较宽的隔离墙不会产生这种影响。本研究为优化负载金属催化剂的抗烧结性能提供了理论见解和设计指导，这对于提高其催化效率和寿命至关重要。

abstract_figure.jpg

该文章基本信息如下：

  • 标题：Exploring the impact of separation wall characteristics on Pt particle sintering inhibition: A theoretical study

  • 作者：Caoran Li, Xianbao Duan*, Yuzheng Li, Rongli Ye, Fangwen Ye, Liuqing Chen, Chun Du, Kun Cao, Yuzhi Zhang, Bin Shan*

  • 摘要：The performance of supported metal catalysts often diminishes significantly due to the sintering of metal particles. This study investigates the impact of separation wall characteristics on the sintering behavior of TiO2-supported Pt particles, aiming to enhance catalyst stability. We developed a machine learning potential for the Pt-TiO2 system, achieving computational accuracy comparable to first-principles. Using molecular dynamics simulations, we explored how the height, width, and length of separation walls influence Pt particle sintering. Our results show that increasing the height and width of separation walls effectively inhibits sintering through distinct mechanisms. Increased height primarily acts as a physical barrier, while increased width creates an energy “valley” that anchors Pt particles, indirectly increasing inter-particle distances and thus reducing sintering. Additionally, we examined the impact of Pt particle diameter, finding that a wall height-to-diameter ratio between 0.36 and 0.57 effectively mitigates sintering. We also observed that excessively tall walls may overly attract Pt particles, altering their shape, whereas wider walls do not have this effect. This study provides theoretical insights and design guidelines for optimizing the anti-sintering performance of supported metal catalysts, crucial for improving their catalytic efficiency and longevity.

  • 期刊：Journal of Catalysis

  • 链接：https://www.sciencedirect.com/science/article/pii/S0021951724003518

Journal of Catalysis 是催化领域有广泛影响力的期刊，在中科院分区中属于化学大类1区期刊。